3,3'-Methylenebis(tyrosine)
| Internal ID | 0d9c68af-d924-4e48-b8b5-861b378c4609 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | (2S)-2-amino-3-[3-[[5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxyphenyl]methyl]-4-hydroxyphenyl]propanoic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(C(=O)O)N)CC2=C(C=CC(=C2)CC(C(=O)O)N)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C[C@@H](C(=O)O)N)CC2=C(C=CC(=C2)C[C@@H](C(=O)O)N)O)O |
| InChI | InChI=1S/C19H22N2O6/c20-14(18(24)25)7-10-1-3-16(22)12(5-10)9-13-6-11(2-4-17(13)23)8-15(21)19(26)27/h1-6,14-15,22-23H,7-9,20-21H2,(H,24,25)(H,26,27)/t14-,15-/m0/s1 |
| InChI Key | UKOVOWTWLIIOLN-GJZGRUSLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H22N2O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.14778643 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | 0.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| 3,3'-Methylenebis(tyrosine) |
| 19197-85-4 |
| 3,3/'-Methylenebis(tyrosine) |
| L-Tyrosine, 3,3'-methylenebis- |
| 3,3'-methylene-bistyrosine |
| DTXSID50172741 |
| C19H22N2O6 |
| (2S)-2-amino-3-[3-[[5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxyphenyl]methyl]-4-hydroxyphenyl]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | - | 0.9031 | 90.31% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6417 | 64.17% |
| OATP2B1 inhibitior | + | 0.5709 | 57.09% |
| OATP1B1 inhibitior | + | 0.9654 | 96.54% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8030 | 80.30% |
| P-glycoprotein inhibitior | - | 0.7490 | 74.90% |
| P-glycoprotein substrate | - | 0.9490 | 94.90% |
| CYP3A4 substrate | - | 0.7451 | 74.51% |
| CYP2C9 substrate | - | 0.6404 | 64.04% |
| CYP2D6 substrate | - | 0.7186 | 71.86% |
| CYP3A4 inhibition | - | 0.8589 | 85.89% |
| CYP2C9 inhibition | - | 0.9486 | 94.86% |
| CYP2C19 inhibition | - | 0.9396 | 93.96% |
| CYP2D6 inhibition | - | 0.9296 | 92.96% |
| CYP1A2 inhibition | - | 0.9019 | 90.19% |
| CYP2C8 inhibition | - | 0.7453 | 74.53% |
| CYP inhibitory promiscuity | - | 0.9704 | 97.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6922 | 69.22% |
| Carcinogenicity (trinary) | Non-required | 0.7311 | 73.11% |
| Eye corrosion | - | 0.9969 | 99.69% |
| Eye irritation | - | 0.9116 | 91.16% |
| Skin irritation | - | 0.8423 | 84.23% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4832 | 48.32% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7492 | 74.92% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8144 | 81.44% |
| Acute Oral Toxicity (c) | III | 0.7357 | 73.57% |
| Estrogen receptor binding | + | 0.7746 | 77.46% |
| Androgen receptor binding | + | 0.7970 | 79.70% |
| Thyroid receptor binding | + | 0.5853 | 58.53% |
| Glucocorticoid receptor binding | + | 0.8160 | 81.60% |
| Aromatase binding | + | 0.5595 | 55.95% |
| PPAR gamma | + | 0.5193 | 51.93% |
| Honey bee toxicity | - | 0.8972 | 89.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9597 | 95.97% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.85% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.85% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.44% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.16% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.01% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.74% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.71% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.97% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.73% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.30% | 97.93% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.86% | 92.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.60% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.51% | 95.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.07% | 99.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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